Dynamic crossover in [VIO~(2+)][Tf_2N~-]_2 ionic liquid

Ionic liquids usually behave as fragile liquids,and the temperature dependence of their dynamic properties obeys supper-Arrhenius law.In this work,a dynamic crossover is observed in([VIO²⁺][Tf₂N-]₂) ionic liquid at the temperature of 240-800 K.The diffusion coefficient does not obey a single Arrhenius law or a Vogel-Fulcher-Tammann(VFT) relation,but can be well fitted by three Arrhenius laws or a combination of a VFT relation and an Arrhenius law.The origin of the dynamic crossover is analyzed from correlation,structure,and thermodynamics.Ion gets a stronger backward correlation at a lower temperature,as shown by the fractal dimension of the random walk.The temperature dependence function of fractal dimension,heterogeneity order parameter,and thermodynamic data can be separated into three regions similar to that observed in the diffusion coefficient.The two crossover temperatures observed in the three types of data are almost the same as that in diffusion coefficient fitted by three Arrhenius laws.The results indicate that the dynamic crossover of[VIO2+][Tf2 N-]2 is attributed to the heterogeneous structure when it undergoes cooling.     

利用Visio绘制物理矢量图形

物理图形广泛使用在物理教学中,物理图形以图助文,以图助教,弥补语言文字表述的不足.Visio是由微软公司推出的专业绘图软件,广泛应用于绘制流程图、组织结构图等.结合实例,介绍应用Visio软件绘制物理矢量图形的基本方法.     

Fractional Stokes–Einstein relation in TIP5P water at high temperatures

Fractional Stokes–Einstein relation described by D ～(τ/T)~ξ is observed in supercooled water, where D is the diffusion constant, τ the structural relaxation time, T the temperature, and the exponent ξ =τ~(-1). In this work, the Stokes–Einstein relation in TIP5 P water is examined at high temperatures within 400 K–800 K. Our results indicate that the fractional Stokes–Einstein relation is explicitly existent in TIP5P water at high temperatures, demonstrated by the two usually adopted variants of the Stokes–Einstein relation, D ～τ~(-1)τand D ～ T/τ, as well as by D ～ T/η, where η is the shear viscosity. Both D ～τ~(-1)τand D ～ T/τ are crossed at temperature T_x= 510 K. The D ～τ~(-1)τis in a fractional form as D ～τξwith ξ =-2.09 for T ≤ T_xand otherwise ξ =τ~(-1).25. The D ～ T/τ is valid with ξ =τ~(-1).01 for T ≤ T_xbut in a fractional form for T T_x. The Stokes–Einstein relation D ～ T/η is satisfied below T_x = 620 K but in a fractional form above T_x. We propose that the breakdown of D ～ T/η may result from the system entering into the super critical region, the fractional forms of D ～τ~(-1)τand D ～ T/τ are due to the disruption of the hydration shell and the local tetrahedral structure as well as the increase of the shear viscosity.     

Fractional variant of Stokes–Einstein relation in aqueous ionic solutions under external static electric fields

Both ionic solutions under an external applied static electric field E and glassy-forming liquids under undercooled state are in non-equilibrium state.In this work,molecular dynamics(MD)simulations with three aqueous alkali ion chloride(NaCl,KCl,and RbCl)ionic solutions are performed to exploit whether the glass-forming liquid analogous fractional variant of the Stokes–Einstein relation also exists in ionic solutions under E.Our results indicate that the diffusion constant decouples from the structural relaxation time under E,and a fractional variant of the Stokes–Einstein relation is observed as well as a crossover analogous to the glass-forming liquids under cooling.The fractional variant of the Stokes–Einstein relation is attributed to the E introduced deviations from Gaussian and the nonlinear effect.     

基于混合液晶分子动力学模拟比较液晶分子旋转黏度大小

提高液晶波前校正器的响应速度是增加液晶自适应光学系统校正带宽的关键, 而研究设计低旋转黏度的液晶分子是提高液晶波前校正器响应速度的根本方法. 利用原子水平上的分子动力学方法获得了目标分子的液相、向列相以及近晶相, 给出了理论计算液晶分子序参数以及旋转黏度的方法. 与此同时, 结合实验方法, 提出利用混合液晶分子动力学模拟来比较液晶分子旋转黏度的大小, 通过多次模拟、多起始点数据处理最大限度消除了因边界尺寸效应带来的数据波动, 最后给出了两种高性能液晶分子的具体比较结果. 这种分子动力学模拟方法能够探查分子结构细微差别对液晶相态以及旋转黏度的影响, 为设计低旋转黏度的液晶分子提供了理论支持, 必将为快速响应液晶材料的设计提供帮助.